1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole

C26H27N3O3 — CID 91538162

IUPAC1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(OCC(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O3/c1-19(2)17-32-26-27-25(29(28-26)22-11-15-23(30-3)16-12-22)21-9-13-24(14-10-21)31-18-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3
InChIKeyPSMXPGKHDXAKRC-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.56
Rot. Bonds9

About 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole

1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole (PubChem CID 91538162) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
PubChem CID91538162
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(OCC(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O3/c1-19(2)17-32-26-27-25(29(28-26)22-11-15-23(30-3)16-12-22)21-9-13-24(14-10-21)31-18-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3
InChIKeyPSMXPGKHDXAKRC-UHFFFAOYSA-N
XLogP5.56
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
CID 91077342
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
CID 142920182
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654
4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenol
CID 142920136
N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]furan-2-carboxamide
CID 1027040
3-chloro-1-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyrazole
CID 141089729
4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline
CID 3465458
N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42809971
3,5-dimethyl-1-[4-[(4-phenylphenoxy)methyl]phenyl]pyrazole
CID 8003571

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole (CID 91538162) is 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole is COc1ccc(-n2nc(OCC(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The InChIKey is PSMXPGKHDXAKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-19(2)17-32-26-27-25(29(28-26)22-11-15-23(30-3)16-12-22)21-9-13-24(14-10-21)31-18-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole has a molecular weight of 429.52 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 91538162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).